5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide

C9H9BrN2O2 — CID 43143915

IUPAC5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide
SMILES[H]/N=C(\N)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C9H9BrN2O2/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H3,11,12)
InChIKeyPSMQLYOKDAJUMK-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.50
Rot. Bonds1

About 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide

5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide (PubChem CID 43143915) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide
PubChem CID43143915
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide
SMILES[H]/N=C(\N)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C9H9BrN2O2/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H3,11,12)
InChIKeyPSMQLYOKDAJUMK-UHFFFAOYSA-N
XLogP1.50
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
CID 107279997
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
5-bromo-6-methylpyridine-3-carboximidamide
CID 83886236
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide?
The IUPAC name of 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide (CID 43143915) is 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide.
What is the SMILES notation for 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide?
The canonical SMILES for 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide is [H]/N=C(\N)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide?
The InChIKey is PSMQLYOKDAJUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-6-3-5(9(11)12)4-7-8(6)14-2-1-13-7/h3-4H,1-2H2,(H3,11,12).
What are the key properties of 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide?
5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide has a molecular weight of 257.09 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide is sourced from PubChem (CID 43143915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).